(Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one

C26H31FN4O3 — CID 143437766

IUPAC(Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESC/C=C\C.CC/N=C/COCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIInChI=1S/C22H23FN4O3.C4H8/c1-2-24-8-10-30-14-16-13-26(12-15-3-5-17(23)6-4-15)19-11-25-21-18(20(16)19)7-9-27(29)22(21)28;1-3-4-2/h3-6,8,11,13,29H,2,7,9-10,12,14H2,1H3;3-4H,1-2H3/b24-8+;4-3-
InChIKeySKLGAKOOGXXFEH-NKYNGODJSA-N
MW466.56 g/mol
LogP4.80
Rot. Bonds7

About (Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one

(Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (PubChem CID 143437766) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is (Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name(Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
PubChem CID143437766
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name(Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESC/C=C\C.CC/N=C/COCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIInChI=1S/C22H23FN4O3.C4H8/c1-2-24-8-10-30-14-16-13-26(12-15-3-5-17(23)6-4-15)19-11-25-21-18(20(16)19)7-9-27(29)22(21)28;1-3-4-2/h3-6,8,11,13,29H,2,7,9-10,12,14H2,1H3;3-4H,1-2H3/b24-8+;4-3-
InChIKeySKLGAKOOGXXFEH-NKYNGODJSA-N
XLogP4.80
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(hydroxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869228
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(methylaminomethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 143437771
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(morpholin-4-ylmethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869250
N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide
CID 91528872
1-[[cyclopropylmethyl(methyl)amino]methyl]-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 53239073
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869212
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869256
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869242
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride
CID 53237942
(2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91431201
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-[methyl(pyridin-2-ylmethyl)amino]propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869273
3-[(4-fluorophenyl)methyl]-1-(2-pyridin-2-ylethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 53239075

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The IUPAC name of (Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (CID 143437766) is (Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.
What is the SMILES notation for (Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The canonical SMILES for (Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is C/C=C\C.CC/N=C/COCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O.
What is the InChIKey of (Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The InChIKey is SKLGAKOOGXXFEH-NKYNGODJSA-N. The full InChI is InChI=1S/C22H23FN4O3.C4H8/c1-2-24-8-10-30-14-16-13-26(12-15-3-5-17(23)6-4-15)19-11-25-21-18(20(16)19)7-9-27(29)22(21)28;1-3-4-2/h3-6,8,11,13,29H,2,7,9-10,12,14H2,1H3;3-4H,1-2H3/b24-8+;4-3-.
What are the key properties of (Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
(Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one has a molecular weight of 466.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is sourced from PubChem (CID 143437766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).